(3R)-N-(4-cyclohexylphenyl)-3-hydroxypyrrolidine-1-carboxamide

• ChemBase编号: 423799
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C17H24N2O2/c20-16-10-11-19(12-16)17(21)18-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16,20H,1-5,10-12H2,(H,18,21)/t16-/m1/s1
• InChIKey: AVFJXJCFOJFSBI-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(4-cyclohexylphenyl)-3-hydroxypyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-N-(4-cyclohexylphenyl)-3-hydroxypyrrolidine-1-carboxamide
• 别名: (3R)-N-(4-cyclohexylphenyl)-3-hydroxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.66118
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.697852
• LogD (pH = 7.4): 2.6978517
• Log P: 2.697852
• 摩尔折射率: 84.4416 cm^3
• 极化性: 31.998314 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2